(6S)-6-benzyl-6-hydroxy-1-methoxy-3-methylidenepiperazine-2,5-dione
| Internal ID | d387bf78-ec76-4912-9445-51cebb81c5e9 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (6S)-6-benzyl-6-hydroxy-1-methoxy-3-methylidenepiperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H14N2O4/c1-9-11(16)15(19-2)13(18,12(17)14-9)8-10-6-4-3-5-7-10/h3-7,18H,1,8H2,2H3,(H,14,17)/t13-/m0/s1 |
| InChI Key | GQMXXOZWENQDJL-ZDUSSCGKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H14N2O4 |
| Molecular Weight | 262.26 g/mol |
| Exact Mass | 262.09535693 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | -0.05 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6912 | 69.12% |
| Caco-2 | + | 0.5481 | 54.81% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6237 | 62.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9252 | 92.52% |
| OATP1B3 inhibitior | + | 0.9386 | 93.86% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9318 | 93.18% |
| BSEP inhibitior | - | 0.5708 | 57.08% |
| P-glycoprotein inhibitior | - | 0.9475 | 94.75% |
| P-glycoprotein substrate | - | 0.9086 | 90.86% |
| CYP3A4 substrate | - | 0.5141 | 51.41% |
| CYP2C9 substrate | - | 0.6007 | 60.07% |
| CYP2D6 substrate | - | 0.8424 | 84.24% |
| CYP3A4 inhibition | + | 0.6102 | 61.02% |
| CYP2C9 inhibition | - | 0.7390 | 73.90% |
| CYP2C19 inhibition | - | 0.7366 | 73.66% |
| CYP2D6 inhibition | - | 0.8759 | 87.59% |
| CYP1A2 inhibition | - | 0.8106 | 81.06% |
| CYP2C8 inhibition | - | 0.7093 | 70.93% |
| CYP inhibitory promiscuity | - | 0.8500 | 85.00% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.5040 | 50.40% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | - | 0.9593 | 95.93% |
| Skin irritation | - | 0.7747 | 77.47% |
| Skin corrosion | - | 0.9327 | 93.27% |
| Ames mutagenesis | - | 0.5654 | 56.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7301 | 73.01% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6661 | 66.61% |
| skin sensitisation | - | 0.8474 | 84.74% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5893 | 58.93% |
| Acute Oral Toxicity (c) | III | 0.6223 | 62.23% |
| Estrogen receptor binding | - | 0.6842 | 68.42% |
| Androgen receptor binding | - | 0.5535 | 55.35% |
| Thyroid receptor binding | - | 0.7395 | 73.95% |
| Glucocorticoid receptor binding | - | 0.7098 | 70.98% |
| Aromatase binding | - | 0.5835 | 58.35% |
| PPAR gamma | - | 0.5801 | 58.01% |
| Honey bee toxicity | - | 0.8481 | 84.81% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.86% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.21% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.15% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.00% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.32% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.25% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.74% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.42% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.38% | 90.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.75% | 90.17% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.93% | 92.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162868605 |
| LOTUS | LTS0175707 |
| wikiData | Q105015466 |